2-methyl-3-phenylbut-3-eneperoxoic acid

C11H12O3 — CID 22151063

IUPAC2-methyl-3-phenylbut-3-eneperoxoic acid
SMILESC=C(c1ccccc1)C(C)C(=O)OO
InChIInChI=1S/C11H12O3/c1-8(9(2)11(12)14-13)10-6-4-3-5-7-10/h3-7,9,13H,1H2,2H3
InChIKeyCPBHRFZBMVSSOH-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.35
Rot. Bonds3

About 2-methyl-3-phenylbut-3-eneperoxoic acid

2-methyl-3-phenylbut-3-eneperoxoic acid (PubChem CID 22151063) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-methyl-3-phenylbut-3-eneperoxoic acid.

Molecular Properties

Compound Name2-methyl-3-phenylbut-3-eneperoxoic acid
PubChem CID22151063
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-methyl-3-phenylbut-3-eneperoxoic acid
SMILESC=C(c1ccccc1)C(C)C(=O)OO
InChIInChI=1S/C11H12O3/c1-8(9(2)11(12)14-13)10-6-4-3-5-7-10/h3-7,9,13H,1H2,2H3
InChIKeyCPBHRFZBMVSSOH-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-phenylpent-4-en-2-one
CID 130028619
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
benzamide;2,3-dimethylbutane
CID 162214835
2-methyl-3-phenylbut-3-enal
CID 22151894
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
3-hydroperoxypent-1-en-2-ylbenzene
CID 155931439
N-[(2R)-1-oxo-1-phenylpropan-2-yl]formamide
CID 130699282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylbut-3-eneperoxoic acid?
The IUPAC name of 2-methyl-3-phenylbut-3-eneperoxoic acid (CID 22151063) is 2-methyl-3-phenylbut-3-eneperoxoic acid.
What is the SMILES notation for 2-methyl-3-phenylbut-3-eneperoxoic acid?
The canonical SMILES for 2-methyl-3-phenylbut-3-eneperoxoic acid is C=C(c1ccccc1)C(C)C(=O)OO.
What is the InChIKey of 2-methyl-3-phenylbut-3-eneperoxoic acid?
The InChIKey is CPBHRFZBMVSSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(9(2)11(12)14-13)10-6-4-3-5-7-10/h3-7,9,13H,1H2,2H3.
What are the key properties of 2-methyl-3-phenylbut-3-eneperoxoic acid?
2-methyl-3-phenylbut-3-eneperoxoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylbut-3-eneperoxoic acid is sourced from PubChem (CID 22151063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).